5-chloropyridine-2-carbonyl chloride;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 4-fluoro-5-hydroxy-2-(propan-2-ylamino)benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C62H52Cl3F13N8O11 — CID 161497502

IUPAC5-chloropyridine-2-carbonyl chloride;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 4-fluoro-5-hydroxy-2-(propan-2-ylamino)benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCC(C)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncccc2C(F)(F)F)cc1C(=O)O.COC(=O)c1cc(O)c(F)cc1NC(C)C.COC(=O)c1cc(Oc2ncccc2C(F)(F)F)c(F)cc1NC(C)C.Fc1ncccc1C(F)(F)F.O=C(Cl)c1ccc(Cl)cn1
InChIInChI=1S/C22H16ClF4N3O4.C17H16F4N2O3.C11H14FNO3.C6H3Cl2NO.C6H3F4N/c1-11(2)30(20(31)16-6-5-12(23)10-29-16)17-9-15(24)18(8-13(17)21(32)33)34-19-14(22(25,26)27)4-3-7-28-19;1-9(2)23-13-8-12(18)14(7-10(13)16(24)25-3)26-15-11(17(19,20)21)5-4-6-22-15;1-6(2)13-9-5-8(12)10(14)4-7(9)11(15)16-3;7-4-1-2-5(6(8)10)9-3-4;7-5-4(6(8,9)10)2-1-3-11-5/h3-11H,1-2H3,(H,32,33);4-9,23H,1-3H3;4-6,13-14H,1-3H3;1-3H;1-3H
InChIKeyWGKBDRGMVPNZEF-UHFFFAOYSA-N
MW1438.48 g/mol
LogP16.96
Rot. Bonds15

About 5-chloropyridine-2-carbonyl chloride;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 4-fluoro-5-hydroxy-2-(propan-2-ylamino)benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

5-chloropyridine-2-carbonyl chloride;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 4-fluoro-5-hydroxy-2-(propan-2-ylamino)benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 161497502) has the molecular formula C62H52Cl3F13N8O11 and a molecular weight of 1438.48 g/mol. Its IUPAC name is 5-chloropyridine-2-carbonyl chloride;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 4-fluoro-5-hydroxy-2-(propan-2-ylamino)benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Name5-chloropyridine-2-carbonyl chloride;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 4-fluoro-5-hydroxy-2-(propan-2-ylamino)benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
PubChem CID161497502
Molecular FormulaC62H52Cl3F13N8O11
Molecular Weight1438.48 g/mol
Exact Mass1436.26
IUPAC Name5-chloropyridine-2-carbonyl chloride;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 4-fluoro-5-hydroxy-2-(propan-2-ylamino)benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCC(C)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncccc2C(F)(F)F)cc1C(=O)O.COC(=O)c1cc(O)c(F)cc1NC(C)C.COC(=O)c1cc(Oc2ncccc2C(F)(F)F)c(F)cc1NC(C)C.Fc1ncccc1C(F)(F)F.O=C(Cl)c1ccc(Cl)cn1
InChIInChI=1S/C22H16ClF4N3O4.C17H16F4N2O3.C11H14FNO3.C6H3Cl2NO.C6H3F4N/c1-11(2)30(20(31)16-6-5-12(23)10-29-16)17-9-15(24)18(8-13(17)21(32)33)34-19-14(22(25,26)27)4-3-7-28-19;1-9(2)23-13-8-12(18)14(7-10(13)16(24)25-3)26-15-11(17(19,20)21)5-4-6-22-15;1-6(2)13-9-5-8(12)10(14)4-7(9)11(15)16-3;7-4-1-2-5(6(8)10)9-3-4;7-5-4(6(8,9)10)2-1-3-11-5/h3-11H,1-2H3,(H,32,33);4-9,23H,1-3H3;4-6,13-14H,1-3H3;1-3H;1-3H
InChIKeyWGKBDRGMVPNZEF-UHFFFAOYSA-N
XLogP16.96
TPSA254.48 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001438.48
LogP ≤ 516.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloropyridine-2-carbonyl chloride;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 4-fluoro-5-hydroxy-2-(propan-2-ylamino)benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of 5-chloropyridine-2-carbonyl chloride;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 4-fluoro-5-hydroxy-2-(propan-2-ylamino)benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 161497502) is 5-chloropyridine-2-carbonyl chloride;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 4-fluoro-5-hydroxy-2-(propan-2-ylamino)benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for 5-chloropyridine-2-carbonyl chloride;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 4-fluoro-5-hydroxy-2-(propan-2-ylamino)benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for 5-chloropyridine-2-carbonyl chloride;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 4-fluoro-5-hydroxy-2-(propan-2-ylamino)benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is CC(C)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncccc2C(F)(F)F)cc1C(=O)O.COC(=O)c1cc(O)c(F)cc1NC(C)C.COC(=O)c1cc(Oc2ncccc2C(F)(F)F)c(F)cc1NC(C)C.Fc1ncccc1C(F)(F)F.O=C(Cl)c1ccc(Cl)cn1.
What is the InChIKey of 5-chloropyridine-2-carbonyl chloride;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 4-fluoro-5-hydroxy-2-(propan-2-ylamino)benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The InChIKey is WGKBDRGMVPNZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4N3O4.C17H16F4N2O3.C11H14FNO3.C6H3Cl2NO.C6H3F4N/c1-11(2)30(20(31)16-6-5-12(23)10-29-16)17-9-15(24)18(8-13(17)21(32)33)34-19-14(22(25,26)27)4-3-7-28-19;1-9(2)23-13-8-12(18)14(7-10(13)16(24)25-3)26-15-11(17(19,20)21)5-4-6-22-15;1-6(2)13-9-5-8(12)10(14)4-7(9)11(15)16-3;7-4-1-2-5(6(8)10)9-3-4;7-5-4(6(8,9)10)2-1-3-11-5/h3-11H,1-2H3,(H,32,33);4-9,23H,1-3H3;4-6,13-14H,1-3H3;1-3H;1-3H.
What are the key properties of 5-chloropyridine-2-carbonyl chloride;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 4-fluoro-5-hydroxy-2-(propan-2-ylamino)benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
5-chloropyridine-2-carbonyl chloride;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 4-fluoro-5-hydroxy-2-(propan-2-ylamino)benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 1438.48 g/mol, XLogP of 16.96, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloropyridine-2-carbonyl chloride;2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 4-fluoro-5-hydroxy-2-(propan-2-ylamino)benzoate;methyl 4-fluoro-2-(propan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 161497502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).